Electronic structure of LaPt2Si2

Abstract

Iron–pnictide superconductor (Ba,K)Fe2As2 has the ThCr2Si2-type crystal structure. On the other hand, recently found arsenide superconductor SrPt2As2 has the CaBe2Ge2-type structure, which is a different polymorphic form of the ThCr2Si2-type structure. LaPt2Si2 shows superconductivity with Tc=2.2K and the above-shown two different crystal structures have been reported previously. In this paper we have calculated the electronic structure of LaPt2Si2 from first-principles. From the total energy calculation, we show that the CaBe2Ge2-type structure is more stable in this compound. The density of states at the Fermi level (D(EF)) mainly consists of Pt1-d orbitals, while the Pt2-d orbitals contribute to D(EF) only half of Pt1-d orbitals. In contrast to iron–pnictide system, the total density of states at the Fermi level does not depend so much on the distortion of the PtX4 tetrahedra and/or the height of the X atom from the two-dimensional Pt plane. The calculated electronic specific heat coefficient is 7.0mJ/molK2 for LaPt2Si2, which is comparable with that of SrPt2As2, but larger than the experimental value 4mJ/molK2.